(2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride

C7H11ClO2 — CID 59966125

IUPAC(2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride
SMILESCC(=O)[C@@H](C)C(C)C(=O)Cl
InChIInChI=1S/C7H11ClO2/c1-4(6(3)9)5(2)7(8)10/h4-5H,1-3H3/t4-,5?/m0/s1
InChIKeyXXMXROBYOCRSET-ROLXFIACSA-N
MW162.62 g/mol
LogP1.61
Rot. Bonds3

About (2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride

(2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride (PubChem CID 59966125) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is (2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride.

Molecular Properties

Compound Name(2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride
PubChem CID59966125
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name(2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride
SMILESCC(=O)[C@@H](C)C(C)C(=O)Cl
InChIInChI=1S/C7H11ClO2/c1-4(6(3)9)5(2)7(8)10/h4-5H,1-3H3/t4-,5?/m0/s1
InChIKeyXXMXROBYOCRSET-ROLXFIACSA-N
XLogP1.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-4-oxopentanoic acid
CID 15560603
(2S)-2-methyl-3-oxobutanoyl chloride
CID 102579791
propan-2-yl 2,3-dimethyl-4-oxopentanoate
CID 142729919
methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate
CID 131844171
3,4,5-trimethylhex-5-en-2-one
CID 123545933
3,4-dimethylpentan-2-one;sulfane
CID 158809949
3,4-dimethyloctane-2,5-dione
CID 59801697
1,1-dichloropropan-2-one
CID 10567
carbonyl dichloride;propan-2-one
CID 161102507
acetyl chloride;methane
CID 161264261
lithium;hydride;3-methylbutan-2-one
CID 173095274
[(2S)-3-oxo(313C)butan-2-yl](15N)azanium
CID 167635935

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride?
The IUPAC name of (2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride (CID 59966125) is (2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride.
What is the SMILES notation for (2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride?
The canonical SMILES for (2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride is CC(=O)[C@@H](C)C(C)C(=O)Cl.
What is the InChIKey of (2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride?
The InChIKey is XXMXROBYOCRSET-ROLXFIACSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-4(6(3)9)5(2)7(8)10/h4-5H,1-3H3/t4-,5?/m0/s1.
What are the key properties of (2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride?
(2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride has a molecular weight of 162.62 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride is sourced from PubChem (CID 59966125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).